5 件のレコードが見つかりました。
TREXIO: A file format and library for quantum chemistry
- 論文
- 著者
-
Evgeny Posenitskiy
;
Vijay Gopal Chilkuri
;
Abdallah Ammar
;
Michał Hapka
;
Katarzyna Pernal
;
Ravindra Shinde
;
Edgar Josué Landinez Borda
;
Claudia Filippi
;
Kosuke Nakano
;
Otto Kohulák
;
Sandro Sorella
;
Pablo de Oliveira Castro
;
William Jalby
;
Pablo López Ríos
;
Ali Alavi
;
Anthony Scemama
- キーワード
- quantum chemistry, data, interoperability
- 刊行年月日
- 2023-05-07
- 更新時刻
- 2024-12-18 08:30:57 +0900
Effect of para-substituents on NC bonding of aryl isocyanide molecules adsorbed on metal surfaces studied by sum frequency generation (SFG) spectroscopy
- 論文
- 著者
-
Mikio Ito
;
Hidenori Noguchi
;
Kohei Uosaki
- キーワード
- aryl isocyanide molecules, vibrational sum frequency generation, Hammett constant
- 刊行年月日
- 2024-11-28
- 更新時刻
- 2024-11-28 16:30:54 +0900
On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity
- 論文
- 著者
-
Atsushi Togo
;
Atsuto Seko
- キーワード
- Polynomial machine learning potential, Lattice thermal conductivity calculation
- 刊行年月日
- 2024-06-07
- 更新時刻
- 2024-08-29 16:30:19 +0900
Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
- 論文
- 著者
-
Aaditya Manjanath
;
Ryoji Sahara
;
Kaoru Ohno
;
Yoshiyuki Kawazoe
- キーワード
- Molecular dynamics, Methane photolysis, Excited states, time-dependent density functional theory, GW approximation
- 刊行年月日
- 2024-05-14
- 更新時刻
- 2024-06-06 09:49:16 +0900
Fast electron damage mechanism of epoxy resin studied by electron energy loss spectroscopy and electron diffraction
- 論文
- 著者
-
Jun Kikkawa
;
Aoi Nii
;
Yoshiaki Sakaniwa
;
Naochika Kon
;
Marina Sakamaki
;
Touyou Ohashi
;
Nobuyasu Nita
;
Koji Harano
;
Koji Kimoto
- キーワード
- epoxy resin, electron energy loss spectroscopy, fast electron damage, π electron
- 刊行年月日
- 2023-11-07
- 更新時刻
- 2024-01-05 22:12:30 +0900